3-(1-methyl-1H-imidazol-2-yl)aniline dihydrochloride

• ChemBase ID: 72276
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1(n(ccn1)C)c1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)c1nccn1C.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c1-13-6-5-12-10(13)8-3-2-4-9(11)7-8;;/h2-7H,11H2,1H3;2*1H
• InChIKey: PQZVXVXSEOZELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)aniline dihydrochloride
• Synonyms: [3-(1-Methyl-1H-imidazol-2-yl)-phenyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD09035978
• PubChem SID: 162037350
• PubChem CID: 71299252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6662206
• LogD (pH = 7.4): 1.2522179
• Log P: 1.2742962
• Molar Refractivity: 63.7115 cm^3
• Polarizability: 20.32602 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT